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PUBCHEM-ZINC01566014

 MMsINC code: MMs02814642
Type: Neutral
Formula: C17H23BrN2
SMILES:   Brc1ccc(cc1)C(CCCCCC)Cn1ccnc1
InChI:   InChI=1/C17H23BrN2/c1-2-3-4-5-6-16(13-20-12-11-19-14-20)15-7-9-17(18)10-8-15/h7-12,14,16H,2-6,13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=35.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.289 g/mol  logS: -5.58074  SlogP: 5.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936353  Sterimol/B1: 3.04947  Sterimol/B2: 4.20009  Sterimol/B3: 4.91603
  Sterimol/B4: 7.02314  Sterimol/L: 16.5949 
 
 Surface and Volume Properties
  Accessible surface: 579.84  Positive charged surface: 384.08  Negative charged surface: 195.76  Volume: 315.25
  Hydrophobic surface: 525.51  Hydrophilic surface: 54.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.